N-[3-[(8R,9S,10S,13S,14S,15S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]propyl]-2-[[(2R)-2H-pyran-2-yl]oxy]acetamide

C30H41NO5 — CID 70388089

IUPACN-[3-[(8R,9S,10S,13S,14S,15S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]propyl]-2-[[(2R)-2H-pyran-2-yl]oxy]acetamide
SMILESCC1=CC(=O)C=C2CC[C@H]3[C@@H]4[C@@H](CCCNC(=O)CO[C@H]5C=CC=CO5)C[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C
InChIInChI=1S/C30H41NO5/c1-19-15-22(32)17-21-9-10-23-24(30(19,21)3)11-12-29(2)25(33)16-20(28(23)29)7-6-13-31-26(34)18-36-27-8-4-5-14-35-27/h4-5,8,14-15,17,20,23-25,27-28,33H,6-7,9-13,16,18H2,1-3H3,(H,31,34)/t20-,23+,24-,25-,27-,28-,29+,30-/m0/s1
InChIKeyPXXYIKXBFDFPMA-MNBMROADSA-N
MW495.66 g/mol
LogP4.61
Rot. Bonds7

About N-[3-[(8R,9S,10S,13S,14S,15S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]propyl]-2-[[(2R)-2H-pyran-2-yl]oxy]acetamide

N-[3-[(8R,9S,10S,13S,14S,15S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]propyl]-2-[[(2R)-2H-pyran-2-yl]oxy]acetamide (PubChem CID 70388089) has the molecular formula C30H41NO5 and a molecular weight of 495.66 g/mol. Its IUPAC name is N-[3-[(8R,9S,10S,13S,14S,15S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]propyl]-2-[[(2R)-2H-pyran-2-yl]oxy]acetamide.

Molecular Properties

Compound NameN-[3-[(8R,9S,10S,13S,14S,15S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]propyl]-2-[[(2R)-2H-pyran-2-yl]oxy]acetamide
PubChem CID70388089
Molecular FormulaC30H41NO5
Molecular Weight495.66 g/mol
Exact Mass495.30
IUPAC NameN-[3-[(8R,9S,10S,13S,14S,15S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]propyl]-2-[[(2R)-2H-pyran-2-yl]oxy]acetamide
SMILESCC1=CC(=O)C=C2CC[C@H]3[C@@H]4[C@@H](CCCNC(=O)CO[C@H]5C=CC=CO5)C[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C
InChIInChI=1S/C30H41NO5/c1-19-15-22(32)17-21-9-10-23-24(30(19,21)3)11-12-29(2)25(33)16-20(28(23)29)7-6-13-31-26(34)18-36-27-8-4-5-14-35-27/h4-5,8,14-15,17,20,23-25,27-28,33H,6-7,9-13,16,18H2,1-3H3,(H,31,34)/t20-,23+,24-,25-,27-,28-,29+,30-/m0/s1
InChIKeyPXXYIKXBFDFPMA-MNBMROADSA-N
XLogP4.61
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[(8R,9S,10S,13S,14S,15S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]propyl]-2-[[(2R)-2H-pyran-2-yl]oxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(8R,9S,10S,13S,14S,15S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]propyl]-2-[[(2R)-2H-pyran-2-yl]oxy]acetamide?
The IUPAC name of N-[3-[(8R,9S,10S,13S,14S,15S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]propyl]-2-[[(2R)-2H-pyran-2-yl]oxy]acetamide (CID 70388089) is N-[3-[(8R,9S,10S,13S,14S,15S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]propyl]-2-[[(2R)-2H-pyran-2-yl]oxy]acetamide.
What is the SMILES notation for N-[3-[(8R,9S,10S,13S,14S,15S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]propyl]-2-[[(2R)-2H-pyran-2-yl]oxy]acetamide?
The canonical SMILES for N-[3-[(8R,9S,10S,13S,14S,15S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]propyl]-2-[[(2R)-2H-pyran-2-yl]oxy]acetamide is CC1=CC(=O)C=C2CC[C@H]3[C@@H]4[C@@H](CCCNC(=O)CO[C@H]5C=CC=CO5)C[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C.
What is the InChIKey of N-[3-[(8R,9S,10S,13S,14S,15S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]propyl]-2-[[(2R)-2H-pyran-2-yl]oxy]acetamide?
The InChIKey is PXXYIKXBFDFPMA-MNBMROADSA-N. The full InChI is InChI=1S/C30H41NO5/c1-19-15-22(32)17-21-9-10-23-24(30(19,21)3)11-12-29(2)25(33)16-20(28(23)29)7-6-13-31-26(34)18-36-27-8-4-5-14-35-27/h4-5,8,14-15,17,20,23-25,27-28,33H,6-7,9-13,16,18H2,1-3H3,(H,31,34)/t20-,23+,24-,25-,27-,28-,29+,30-/m0/s1.
What are the key properties of N-[3-[(8R,9S,10S,13S,14S,15S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]propyl]-2-[[(2R)-2H-pyran-2-yl]oxy]acetamide?
N-[3-[(8R,9S,10S,13S,14S,15S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]propyl]-2-[[(2R)-2H-pyran-2-yl]oxy]acetamide has a molecular weight of 495.66 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(8R,9S,10S,13S,14S,15S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]propyl]-2-[[(2R)-2H-pyran-2-yl]oxy]acetamide is sourced from PubChem (CID 70388089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).