[(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate

C33H52O5 — CID 88848700

IUPAC[(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate
SMILESC=C(CC[C@@H](OC=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIInChI=1S/C33H52O5/c1-20(2)21(3)10-12-26(37-19-34)25-18-29(38-22(4)35)33(9)24-11-13-27-30(5,6)28(36)15-16-31(27,7)23(24)14-17-32(25,33)8/h19-20,25-29,36H,3,10-18H2,1-2,4-9H3/t25-,26-,27+,28+,29+,31-,32-,33-/m1/s1
InChIKeySLVUYEBPQSUSJL-JUNQSITQSA-N
MW528.77 g/mol
LogP7.17
Rot. Bonds8

About [(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate

[(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate (PubChem CID 88848700) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is [(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate
PubChem CID88848700
Molecular FormulaC33H52O5
Molecular Weight528.77 g/mol
Exact Mass528.38
IUPAC Name[(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate
SMILESC=C(CC[C@@H](OC=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIInChI=1S/C33H52O5/c1-20(2)21(3)10-12-26(37-19-34)25-18-29(38-22(4)35)33(9)24-11-13-27-30(5,6)28(36)15-16-31(27,7)23(24)14-17-32(25,33)8/h19-20,25-29,36H,3,10-18H2,1-2,4-9H3/t25-,26-,27+,28+,29+,31-,32-,33-/m1/s1
InChIKeySLVUYEBPQSUSJL-JUNQSITQSA-N
XLogP7.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate with MolForge

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Related Compounds

2-(15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
CID 75218663
(2R)-2-[(3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanal
CID 162973609
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R)-2-[(3S,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoate
CID 139587830
[(10S,13R,14R,16R,17R)-17-(1-formyloxy-5-methyl-4-methylidenehexyl)-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl formate
CID 118240892
2-[(5R,10S,13R,14R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
CID 154790911
2-[(5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
CID 50991315
[(2S,3S,4R)-4-hydroxy-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptan-3-yl] acetate
CID 14167299
2-[3-acetyloxy-4,4,10,13,14-pentamethyl-15-(2-oxopropyl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
CID 163064834
[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (2R)-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoate
CID 139585242
4-[(10S,13R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 42648513
(3S,5R,10S,13R,14R,17R)-17-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102507972
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11145341

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate?
The IUPAC name of [(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate (CID 88848700) is [(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate.
What is the SMILES notation for [(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate?
The canonical SMILES for [(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate is C=C(CC[C@@H](OC=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C.
What is the InChIKey of [(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate?
The InChIKey is SLVUYEBPQSUSJL-JUNQSITQSA-N. The full InChI is InChI=1S/C33H52O5/c1-20(2)21(3)10-12-26(37-19-34)25-18-29(38-22(4)35)33(9)24-11-13-27-30(5,6)28(36)15-16-31(27,7)23(24)14-17-32(25,33)8/h19-20,25-29,36H,3,10-18H2,1-2,4-9H3/t25-,26-,27+,28+,29+,31-,32-,33-/m1/s1.
What are the key properties of [(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate?
[(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate has a molecular weight of 528.77 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,10S,13R,14R,15S,17S)-17-[(1R)-1-formyloxy-5-methyl-4-methylidenehexyl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate is sourced from PubChem (CID 88848700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).