(3aS,4R,6R,7R,7aS)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-iodo-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol

C40H67IO7 — CID 102082577

IUPAC(3aS,4R,6R,7R,7aS)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-iodo-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O[C@@H]5O[C@H](C6COC(C)(C)O6)[C@@H]6OC(C)(C)O[C@@H]6[C@@]5(O)I)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H67IO7/c1-23(2)11-10-12-24(3)28-15-16-29-27-14-13-25-21-26(17-19-38(25,8)30(27)18-20-39(28,29)9)44-35-40(41,42)34-33(47-37(6,7)48-34)32(45-35)31-22-43-36(4,5)46-31/h23-35,42H,10-22H2,1-9H3/t24-,25?,26+,27+,28-,29+,30+,31?,32-,33+,34+,35-,38+,39-,40+/m1/s1
InChIKeyXHEIEYZXXZOQKC-WVLMQGKXSA-N
MW786.87 g/mol
LogP9.01
Rot. Bonds8

About (3aS,4R,6R,7R,7aS)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-iodo-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aS,4R,6R,7R,7aS)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-iodo-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 102082577) has the molecular formula C40H67IO7 and a molecular weight of 786.87 g/mol. Its IUPAC name is (3aS,4R,6R,7R,7aS)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-iodo-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aS,4R,6R,7R,7aS)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-iodo-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID102082577
Molecular FormulaC40H67IO7
Molecular Weight786.87 g/mol
Exact Mass786.39
IUPAC Name(3aS,4R,6R,7R,7aS)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-iodo-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O[C@@H]5O[C@H](C6COC(C)(C)O6)[C@@H]6OC(C)(C)O[C@@H]6[C@@]5(O)I)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H67IO7/c1-23(2)11-10-12-24(3)28-15-16-29-27-14-13-25-21-26(17-19-38(25,8)30(27)18-20-39(28,29)9)44-35-40(41,42)34-33(47-37(6,7)48-34)32(45-35)31-22-43-36(4,5)46-31/h23-35,42H,10-22H2,1-9H3/t24-,25?,26+,27+,28-,29+,30+,31?,32-,33+,34+,35-,38+,39-,40+/m1/s1
InChIKeyXHEIEYZXXZOQKC-WVLMQGKXSA-N
XLogP9.01
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.87
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze (3aS,4R,6R,7R,7aS)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-iodo-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Related Compounds

N-[(4aR,6R,7R,8R,8aS)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11767764
(3S,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 129265240
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 11070582
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 77498179
[(3S,5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
CID 10165928
3-[[(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol
CID 69003250
[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
CID 99571551
(2R,3R,4S,5S,6R)-2-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101204159
(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172870326
[(2R,3S,4R)-3,4-diacetyloxy-6-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
CID 10995932
[(3S,5S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
CID 174031130
3-[[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-ol;ethane
CID 142066865

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7R,7aS)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-iodo-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aS,4R,6R,7R,7aS)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-iodo-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 102082577) is (3aS,4R,6R,7R,7aS)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-iodo-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aS,4R,6R,7R,7aS)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-iodo-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aS,4R,6R,7R,7aS)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-iodo-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O[C@@H]5O[C@H](C6COC(C)(C)O6)[C@@H]6OC(C)(C)O[C@@H]6[C@@]5(O)I)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3aS,4R,6R,7R,7aS)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-iodo-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is XHEIEYZXXZOQKC-WVLMQGKXSA-N. The full InChI is InChI=1S/C40H67IO7/c1-23(2)11-10-12-24(3)28-15-16-29-27-14-13-25-21-26(17-19-38(25,8)30(27)18-20-39(28,29)9)44-35-40(41,42)34-33(47-37(6,7)48-34)32(45-35)31-22-43-36(4,5)46-31/h23-35,42H,10-22H2,1-9H3/t24-,25?,26+,27+,28-,29+,30+,31?,32-,33+,34+,35-,38+,39-,40+/m1/s1.
What are the key properties of (3aS,4R,6R,7R,7aS)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-iodo-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aS,4R,6R,7R,7aS)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-iodo-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 786.87 g/mol, XLogP of 9.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,7R,7aS)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-iodo-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 102082577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).