(2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid

C31H45N3O5 — CID 175315473

IUPAC(2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid
SMILESCO[C@@]1(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)C2=CC(=O)C1NNC(N)=O
InChIInChI=1S/C31H45N3O5/c1-26-10-11-27(2,24(36)37)17-22(26)30(5)15-13-28(3)19-16-20(35)23(33-34-25(32)38)31(6,39-7)18(19)8-9-21(28)29(30,4)14-12-26/h8-9,16,22-23,33H,10-15,17H2,1-7H3,(H,36,37)(H3,32,34,38)/t22-,23?,26-,27-,28+,29-,30+,31+/m1/s1
InChIKeyIFXUNTNSECDNRD-BKJAIOKQSA-N
MW539.72 g/mol
LogP4.81
Rot. Bonds4

About (2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid

(2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid (PubChem CID 175315473) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid
PubChem CID175315473
Molecular FormulaC31H45N3O5
Molecular Weight539.72 g/mol
Exact Mass539.34
IUPAC Name(2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid
SMILESCO[C@@]1(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)C2=CC(=O)C1NNC(N)=O
InChIInChI=1S/C31H45N3O5/c1-26-10-11-27(2,24(36)37)17-22(26)30(5)15-13-28(3)19-16-20(35)23(33-34-25(32)38)31(6,39-7)18(19)8-9-21(28)29(30,4)14-12-26/h8-9,16,22-23,33H,10-15,17H2,1-7H3,(H,36,37)(H3,32,34,38)/t22-,23?,26-,27-,28+,29-,30+,31+/m1/s1
InChIKeyIFXUNTNSECDNRD-BKJAIOKQSA-N
XLogP4.81
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid with MolForge

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Related Compounds

(2R,4aS,6aR,6aS,9S,14aS,14bR)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-10-(2-oxopropylimino)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 167652990
(2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide
CID 165387067
methyl (2R,4aS,6aR,6aS,9S,14aS,14bR)-9-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 10928927
(2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-N,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide
CID 165387097
methyl (2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-butanoyloxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylate
CID 165387073
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2R,4aS,6aR,6aS,9R,14aS,14bR)-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;methane
CID 167561795
(2R,4aS,6aR,6aS,9R,14aS,14bR)-N-hydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-10,11-dioxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide;(2R,4aS,6aR,6aS,9R,10R,14aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxamide
CID 167560164
methyl 1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate
CID 14707060
methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 163073282
(4R,6aS,6bS,8aS,11R,12aR,14aR)-11-amino-4-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicene-2,3-dione
CID 165387047
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide;N-methylmethanamine;hydrochloride
CID 158354174

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid?
The IUPAC name of (2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid (CID 175315473) is (2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid.
What is the SMILES notation for (2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid?
The canonical SMILES for (2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid is CO[C@@]1(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]34C)C2=CC(=O)C1NNC(N)=O.
What is the InChIKey of (2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid?
The InChIKey is IFXUNTNSECDNRD-BKJAIOKQSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-26-10-11-27(2,24(36)37)17-22(26)30(5)15-13-28(3)19-16-20(35)23(33-34-25(32)38)31(6,39-7)18(19)8-9-21(28)29(30,4)14-12-26/h8-9,16,22-23,33H,10-15,17H2,1-7H3,(H,36,37)(H3,32,34,38)/t22-,23?,26-,27-,28+,29-,30+,31+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid?
(2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid has a molecular weight of 539.72 g/mol, XLogP of 4.81, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,9S,14aS,14bR)-10-(2-carbamoylhydrazinyl)-9-methoxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,10,13,14,14b-octahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 175315473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).