[(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate

C24H33NO4 — CID 68518924

IUPAC[(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate
SMILESCC(C)(C)C(=O)Nc1cc2c(cc1OC(=O)O)CCC1C2CC[C@]2(C)CCCC12
InChIInChI=1S/C24H33NO4/c1-23(2,3)21(26)25-19-13-17-14(12-20(19)29-22(27)28)7-8-16-15(17)9-11-24(4)10-5-6-18(16)24/h12-13,15-16,18H,5-11H2,1-4H3,(H,25,26)(H,27,28)/t15?,16?,18?,24-/m0/s1
InChIKeyXKPZCVBHBJYMOW-QFWPPKASSA-N
MW399.53 g/mol
LogP5.97
Rot. Bonds2

About [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate

[(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate (PubChem CID 68518924) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate
PubChem CID68518924
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name[(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate
SMILESCC(C)(C)C(=O)Nc1cc2c(cc1OC(=O)O)CCC1C2CC[C@]2(C)CCCC12
InChIInChI=1S/C24H33NO4/c1-23(2,3)21(26)25-19-13-17-14(12-20(19)29-22(27)28)7-8-16-15(17)9-11-24(4)10-5-6-18(16)24/h12-13,15-16,18H,5-11H2,1-4H3,(H,25,26)(H,27,28)/t15?,16?,18?,24-/m0/s1
InChIKeyXKPZCVBHBJYMOW-QFWPPKASSA-N
XLogP5.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate?
The IUPAC name of [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate (CID 68518924) is [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate.
What is the SMILES notation for [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate?
The canonical SMILES for [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate is CC(C)(C)C(=O)Nc1cc2c(cc1OC(=O)O)CCC1C2CC[C@]2(C)CCCC12.
What is the InChIKey of [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate?
The InChIKey is XKPZCVBHBJYMOW-QFWPPKASSA-N. The full InChI is InChI=1S/C24H33NO4/c1-23(2,3)21(26)25-19-13-17-14(12-20(19)29-22(27)28)7-8-16-15(17)9-11-24(4)10-5-6-18(16)24/h12-13,15-16,18H,5-11H2,1-4H3,(H,25,26)(H,27,28)/t15?,16?,18?,24-/m0/s1.
What are the key properties of [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate?
[(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate has a molecular weight of 399.53 g/mol, XLogP of 5.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S)-2-(2,2-dimethylpropanoylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen carbonate is sourced from PubChem (CID 68518924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).