methyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C27H42O6 — CID 57362749

IUPACmethyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CCC(C)C1CC[C@@H]2[C@@H]1C(OC(C)=O)C[C@H]1[C@H]2CCC2CC(OC(C)=O)CC[C@@H]21
InChIInChI=1S/C27H42O6/c1-15(5-12-26(30)31-4)20-10-11-23-22-8-6-18-13-19(32-16(2)28)7-9-21(18)24(22)14-25(27(20)23)33-17(3)29/h15,18-25,27H,5-14H2,1-4H3/t15?,18?,19?,20?,21-,22-,23-,24+,25?,27+/m0/s1
InChIKeyDVCAHONLOKBPBC-GUGBLUBFSA-N
MW462.63 g/mol
LogP4.93
Rot. Bonds6

About methyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 57362749) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is methyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID57362749
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Namemethyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CCC(C)C1CC[C@@H]2[C@@H]1C(OC(C)=O)C[C@H]1[C@H]2CCC2CC(OC(C)=O)CC[C@@H]21
InChIInChI=1S/C27H42O6/c1-15(5-12-26(30)31-4)20-10-11-23-22-8-6-18-13-19(32-16(2)28)7-9-21(18)24(22)14-25(27(20)23)33-17(3)29/h15,18-25,27H,5-14H2,1-4H3/t15?,18?,19?,20?,21-,22-,23-,24+,25?,27+/m0/s1
InChIKeyDVCAHONLOKBPBC-GUGBLUBFSA-N
XLogP4.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-acetyloxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 89434080
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 21140625
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162901995
methyl (4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 7173505
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499563
methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99601374
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124897018
methyl (4S)-4-[(3S,5R,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99572931
methyl 4-[(3R,5S,7R,12R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6428113
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499567
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125030331
methyl (4S)-4-[(3R,5R,8R,9S,10S,13S,14R,17S)-12-oxo-3-phenoxy-1,2,3,4,5,6,7,8,9,10,11,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 125113340

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 57362749) is methyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CCC(C)C1CC[C@@H]2[C@@H]1C(OC(C)=O)C[C@H]1[C@H]2CCC2CC(OC(C)=O)CC[C@@H]21.
What is the InChIKey of methyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is DVCAHONLOKBPBC-GUGBLUBFSA-N. The full InChI is InChI=1S/C27H42O6/c1-15(5-12-26(30)31-4)20-10-11-23-22-8-6-18-13-19(32-16(2)28)7-9-21(18)24(22)14-25(27(20)23)33-17(3)29/h15,18-25,27H,5-14H2,1-4H3/t15?,18?,19?,20?,21-,22-,23-,24+,25?,27+/m0/s1.
What are the key properties of methyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 462.63 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(8R,9R,10S,13R,14S)-3,12-diacetyloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 57362749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).