(4aR)-10-[(cyclopentylamino)methyl]-4,4a,6,7-tetrahydroxy-3-propanoyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C27H31NO7 — CID 118018389

IUPAC(4aR)-10-[(cyclopentylamino)methyl]-4,4a,6,7-tetrahydroxy-3-propanoyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNC5CCCC5)c4CC3CC2CC1=O
InChIInChI=1S/C27H31NO7/c1-2-18(29)23-20(31)11-15-9-14-10-17-13(12-28-16-5-3-4-6-16)7-8-19(30)22(17)24(32)21(14)25(33)27(15,35)26(23)34/h7-8,14-16,28,30,32,34-35H,2-6,9-12H2,1H3/t14?,15?,27-/m0/s1
InChIKeyCTYCEJSPFOAIBC-GAYSSHTFSA-N
MW481.55 g/mol
LogP2.95
Rot. Bonds5

About (4aR)-10-[(cyclopentylamino)methyl]-4,4a,6,7-tetrahydroxy-3-propanoyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

(4aR)-10-[(cyclopentylamino)methyl]-4,4a,6,7-tetrahydroxy-3-propanoyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 118018389) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is (4aR)-10-[(cyclopentylamino)methyl]-4,4a,6,7-tetrahydroxy-3-propanoyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

Compound Name(4aR)-10-[(cyclopentylamino)methyl]-4,4a,6,7-tetrahydroxy-3-propanoyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
PubChem CID118018389
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Name(4aR)-10-[(cyclopentylamino)methyl]-4,4a,6,7-tetrahydroxy-3-propanoyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNC5CCCC5)c4CC3CC2CC1=O
InChIInChI=1S/C27H31NO7/c1-2-18(29)23-20(31)11-15-9-14-10-17-13(12-28-16-5-3-4-6-16)7-8-19(30)22(17)24(32)21(14)25(33)27(15,35)26(23)34/h7-8,14-16,28,30,32,34-35H,2-6,9-12H2,1H3/t14?,15?,27-/m0/s1
InChIKeyCTYCEJSPFOAIBC-GAYSSHTFSA-N
XLogP2.95
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 71296095
Sarecycline
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Sancycline
CID 54688686
(4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54736265
(4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
CID 162423126
Tetracycline zwitterion
CID 51580080
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54738498
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54732908
(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54728958
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54733785
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-(methylaminomethyl)-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54734147
(4S,4aS,5aR,14aR)-8-[(cyclopropylamino)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54734148

Frequently Asked Questions

What is the IUPAC name of (4aR)-10-[(cyclopentylamino)methyl]-4,4a,6,7-tetrahydroxy-3-propanoyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The IUPAC name of (4aR)-10-[(cyclopentylamino)methyl]-4,4a,6,7-tetrahydroxy-3-propanoyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 118018389) is (4aR)-10-[(cyclopentylamino)methyl]-4,4a,6,7-tetrahydroxy-3-propanoyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.
What is the SMILES notation for (4aR)-10-[(cyclopentylamino)methyl]-4,4a,6,7-tetrahydroxy-3-propanoyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The canonical SMILES for (4aR)-10-[(cyclopentylamino)methyl]-4,4a,6,7-tetrahydroxy-3-propanoyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(CNC5CCCC5)c4CC3CC2CC1=O.
What is the InChIKey of (4aR)-10-[(cyclopentylamino)methyl]-4,4a,6,7-tetrahydroxy-3-propanoyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The InChIKey is CTYCEJSPFOAIBC-GAYSSHTFSA-N. The full InChI is InChI=1S/C27H31NO7/c1-2-18(29)23-20(31)11-15-9-14-10-17-13(12-28-16-5-3-4-6-16)7-8-19(30)22(17)24(32)21(14)25(33)27(15,35)26(23)34/h7-8,14-16,28,30,32,34-35H,2-6,9-12H2,1H3/t14?,15?,27-/m0/s1.
What are the key properties of (4aR)-10-[(cyclopentylamino)methyl]-4,4a,6,7-tetrahydroxy-3-propanoyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
(4aR)-10-[(cyclopentylamino)methyl]-4,4a,6,7-tetrahydroxy-3-propanoyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 481.55 g/mol, XLogP of 2.95, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-10-[(cyclopentylamino)methyl]-4,4a,6,7-tetrahydroxy-3-propanoyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 118018389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).