methyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate

C31H50O3 — CID 124916563

IUPACmethyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate
SMILESCOC(=O)C1=C(O)[C@@H](C)[C@@H]2CCC3=C(CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@]34C)[C@@]2(C)C1
InChIInChI=1S/C31H50O3/c1-19(2)10-9-11-20(3)23-14-16-31(7)26-13-12-24-21(4)27(32)22(28(33)34-8)18-29(24,5)25(26)15-17-30(23,31)6/h19-21,23-24,32H,9-18H2,1-8H3/t20-,21+,23+,24+,29+,30-,31+/m1/s1
InChIKeyNQSZYDLBIXCGJZ-QCLMTRGTSA-N
MW470.74 g/mol
LogP8.40
Rot. Bonds6

About methyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate

methyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate (PubChem CID 124916563) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is methyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate
PubChem CID124916563
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Namemethyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate
SMILESCOC(=O)C1=C(O)[C@@H](C)[C@@H]2CCC3=C(CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@]34C)[C@@]2(C)C1
InChIInChI=1S/C31H50O3/c1-19(2)10-9-11-20(3)23-14-16-31(7)26-13-12-24-21(4)27(32)22(28(33)34-8)18-29(24,5)25(26)15-17-30(23,31)6/h19-21,23-24,32H,9-18H2,1-8H3/t20-,21+,23+,24+,29+,30-,31+/m1/s1
InChIKeyNQSZYDLBIXCGJZ-QCLMTRGTSA-N
XLogP8.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate with MolForge

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Related Compounds

(4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14845295
4,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14845297
3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 163047664
4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 537069
(3S,5R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6428675
(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162901433
(3R,5R,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029616
(3S,10S,13R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6708537
methyl 3-[3-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate
CID 102342477
(5'S,10'S,13'R,17'R)-10',13',14'-trimethyl-17'-[(2R)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
CID 131857513
(Z)-but-2-ene;[4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 142587442
(3S,5S,6S,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-diol
CID 23258271

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate?
The IUPAC name of methyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate (CID 124916563) is methyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate.
What is the SMILES notation for methyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate?
The canonical SMILES for methyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate is COC(=O)C1=C(O)[C@@H](C)[C@@H]2CCC3=C(CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@]34C)[C@@]2(C)C1.
What is the InChIKey of methyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate?
The InChIKey is NQSZYDLBIXCGJZ-QCLMTRGTSA-N. The full InChI is InChI=1S/C31H50O3/c1-19(2)10-9-11-20(3)23-14-16-31(7)26-13-12-24-21(4)27(32)22(28(33)34-8)18-29(24,5)25(26)15-17-30(23,31)6/h19-21,23-24,32H,9-18H2,1-8H3/t20-,21+,23+,24+,29+,30-,31+/m1/s1.
What are the key properties of methyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate?
methyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate has a molecular weight of 470.74 g/mol, XLogP of 8.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S,10S,13R,14R,17S)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,4,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate is sourced from PubChem (CID 124916563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).