[(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

C33H52O5 — CID 118240892

IUPAC[(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
SMILESC=C(CCC(OC=O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(COC=O)C(C)(C)C1CC3)C(C)C
InChIInChI=1S/C33H52O5/c1-21(2)22(3)9-11-27(38-20-35)29-26(36)17-33(8)25-10-12-28-30(4,5)23(18-37-19-34)13-15-31(28,6)24(25)14-16-32(29,33)7/h19-21,23,26-29,36H,3,9-18H2,1-2,4-8H3/t23?,26-,27?,28?,29-,31-,32-,33+/m1/s1
InChIKeyDMERNZYZESKUFP-IWAFAKKDSA-N
MW528.77 g/mol
LogP7.03
Rot. Bonds10

About [(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

[(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 (PubChem CID 118240892) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118240892
Molecular FormulaC33H52O5
Molecular Weight528.77 g/mol
Exact Mass528.38
IUPAC Name[(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
SMILESC=C(CCC(OC=O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(COC=O)C(C)(C)C1CC3)C(C)C
InChIInChI=1S/C33H52O5/c1-21(2)22(3)9-11-27(38-20-35)29-26(36)17-33(8)25-10-12-28-30(4,5)23(18-37-19-34)13-15-31(28,6)24(25)14-16-32(29,33)7/h19-21,23,26-29,36H,3,9-18H2,1-2,4-8H3/t23?,26-,27?,28?,29-,31-,32-,33+/m1/s1
InChIKeyDMERNZYZESKUFP-IWAFAKKDSA-N
XLogP7.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 57.03
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 [(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 with MolForge

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Related Compounds

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
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
[(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
(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
(2R)-2-[(3S,5S,10S,13R,14R,16R,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-methylhept-6-enoic acid
CID 162930813
(2S)-2-[(3R,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-hydroxy-6-methyl-5-methylideneheptanoic acid
CID 162948304
(2R)-2-[(3S,5S,10S,13R,14R,16R,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-methylhept-5-enoic acid
CID 162878280
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid;[(1R)-1-[(3R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexyl] formate;[1-[(3S,5R,10S,13R,14R,15S,17S)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexyl] formate;[1-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexyl] formate;[1-[(3S,5S,10S,13R,14R,16R,17R)-16-hydroxy-3-(hydroxymethyl)-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexyl] formate
CID 161415561
ethane;4,4,10,13,14-pentamethyl-17-(5-methyl-4-methylidenehexyl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 167512819
4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 14704503
(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(CCC(OC=O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(COC=O)C(C)(C)C1CC3)C(C)C.
What is the InChIKey of [(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?
The InChIKey is DMERNZYZESKUFP-IWAFAKKDSA-N. The full InChI is InChI=1S/C33H52O5/c1-21(2)22(3)9-11-27(38-20-35)29-26(36)17-33(8)25-10-12-28-30(4,5)23(18-37-19-34)13-15-31(28,6)24(25)14-16-32(29,33)7/h19-21,23,26-29,36H,3,9-18H2,1-2,4-8H3/t23?,26-,27?,28?,29-,31-,32-,33+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 528.77 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118240892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).