N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide

C21H29NO3 — CID 118718647

IUPACN-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide
SMILESCC(=O)NC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H29NO3/c1-13(23)22-12-21-10-7-15(24)11-14(21)3-4-16-17-5-6-19(25)20(17,2)9-8-18(16)21/h11,16-18H,3-10,12H2,1-2H3,(H,22,23)/t16-,17-,18-,20-,21+/m0/s1
InChIKeyGFMURERFGVRSHD-OAGDOXAWSA-N
MW343.47 g/mol
LogP3.20
Rot. Bonds2

About N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide

N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide (PubChem CID 118718647) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide
PubChem CID118718647
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC NameN-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide
SMILESCC(=O)NC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H29NO3/c1-13(23)22-12-21-10-7-15(24)11-14(21)3-4-16-17-5-6-19(25)20(17,2)9-8-18(16)21/h11,16-18H,3-10,12H2,1-2H3,(H,22,23)/t16-,17-,18-,20-,21+/m0/s1
InChIKeyGFMURERFGVRSHD-OAGDOXAWSA-N
XLogP3.20
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide?
The IUPAC name of N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide (CID 118718647) is N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide.
What is the SMILES notation for N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide?
The canonical SMILES for N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide is CC(=O)NC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide?
The InChIKey is GFMURERFGVRSHD-OAGDOXAWSA-N. The full InChI is InChI=1S/C21H29NO3/c1-13(23)22-12-21-10-7-15(24)11-14(21)3-4-16-17-5-6-19(25)20(17,2)9-8-18(16)21/h11,16-18H,3-10,12H2,1-2H3,(H,22,23)/t16-,17-,18-,20-,21+/m0/s1.
What are the key properties of N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide?
N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide has a molecular weight of 343.47 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(8R,9S,10S,13S,14S)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]acetamide is sourced from PubChem (CID 118718647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).