(8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C23H38N2O4 — CID 123857777

IUPAC(8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(NOCCCN)=CC1C(CO)C(O)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H38N2O4/c1-22-8-6-14(25-29-11-3-10-24)12-18(22)15(13-26)21(28)20-16-4-5-19(27)23(16,2)9-7-17(20)22/h12,15-18,20-21,25-26,28H,3-11,13,24H2,1-2H3/t15?,16-,17+,18?,20-,21?,22+,23-/m0/s1
InChIKeyACGCSXXCBBXBMK-WBMZSEPPSA-N
MW406.57 g/mol
LogP2.15
Rot. Bonds6

About (8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 123857777) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID123857777
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Name(8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC(NOCCCN)=CC1C(CO)C(O)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H38N2O4/c1-22-8-6-14(25-29-11-3-10-24)12-18(22)15(13-26)21(28)20-16-4-5-19(27)23(16,2)9-7-17(20)22/h12,15-18,20-21,25-26,28H,3-11,13,24H2,1-2H3/t15?,16-,17+,18?,20-,21?,22+,23-/m0/s1
InChIKeyACGCSXXCBBXBMK-WBMZSEPPSA-N
XLogP2.15
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 123857777) is (8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CCC(NOCCCN)=CC1C(CO)C(O)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is ACGCSXXCBBXBMK-WBMZSEPPSA-N. The full InChI is InChI=1S/C23H38N2O4/c1-22-8-6-14(25-29-11-3-10-24)12-18(22)15(13-26)21(28)20-16-4-5-19(27)23(16,2)9-7-17(20)22/h12,15-18,20-21,25-26,28H,3-11,13,24H2,1-2H3/t15?,16-,17+,18?,20-,21?,22+,23-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 406.57 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-3-(3-aminopropoxyamino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123857777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).