[(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate

C37H54N2O7 — CID 67852905

IUPAC[(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate
SMILESCC(C1OCC(C)(C)CO1)[C@H]1CC[C@H]2[C@@H]3C=CC4(O)CC(OC(=O)Nc5ccccc5)CC(OC(=O)N(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H54N2O7/c1-23(31-43-21-34(2,3)22-44-31)27-13-14-28-26-15-18-37(42)20-25(45-32(40)38-24-11-9-8-10-12-24)19-30(46-33(41)39(6)7)36(37,5)29(26)16-17-35(27,28)4/h8-12,15,18,23,25-31,42H,13-14,16-17,19-22H2,1-7H3,(H,38,40)/t23?,25?,26-,27+,28-,29-,30?,35+,36-,37?/m0/s1
InChIKeyGUGHCXBRRVSMPG-QPJFIDBXSA-N
MW638.85 g/mol
LogP6.87
Rot. Bonds5

About [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate

[(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate (PubChem CID 67852905) has the molecular formula C37H54N2O7 and a molecular weight of 638.85 g/mol. Its IUPAC name is [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate
PubChem CID67852905
Molecular FormulaC37H54N2O7
Molecular Weight638.85 g/mol
Exact Mass638.39
IUPAC Name[(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate
SMILESCC(C1OCC(C)(C)CO1)[C@H]1CC[C@H]2[C@@H]3C=CC4(O)CC(OC(=O)Nc5ccccc5)CC(OC(=O)N(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H54N2O7/c1-23(31-43-21-34(2,3)22-44-31)27-13-14-28-26-15-18-37(42)20-25(45-32(40)38-24-11-9-8-10-12-24)19-30(46-33(41)39(6)7)36(37,5)29(26)16-17-35(27,28)4/h8-12,15,18,23,25-31,42H,13-14,16-17,19-22H2,1-7H3,(H,38,40)/t23?,25?,26-,27+,28-,29-,30?,35+,36-,37?/m0/s1
InChIKeyGUGHCXBRRVSMPG-QPJFIDBXSA-N
XLogP6.87
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate?
The IUPAC name of [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate (CID 67852905) is [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate is CC(C1OCC(C)(C)CO1)[C@H]1CC[C@H]2[C@@H]3C=CC4(O)CC(OC(=O)Nc5ccccc5)CC(OC(=O)N(C)C)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate?
The InChIKey is GUGHCXBRRVSMPG-QPJFIDBXSA-N. The full InChI is InChI=1S/C37H54N2O7/c1-23(31-43-21-34(2,3)22-44-31)27-13-14-28-26-15-18-37(42)20-25(45-32(40)38-24-11-9-8-10-12-24)19-30(46-33(41)39(6)7)36(37,5)29(26)16-17-35(27,28)4/h8-12,15,18,23,25-31,42H,13-14,16-17,19-22H2,1-7H3,(H,38,40)/t23?,25?,26-,27+,28-,29-,30?,35+,36-,37?/m0/s1.
What are the key properties of [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate?
[(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate has a molecular weight of 638.85 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S,13S,14S,17R)-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-5-hydroxy-10,13-dimethyl-3-(phenylcarbamoyloxy)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 67852905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).